CID 66755533

C28H28KO3 — CID 66755533

IUPAC—
SMILESCOc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2.[K]
InChIInChI=1S/C28H28O3.K/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28;/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30);
InChIKeyNJISFZHIBPZDKN-UHFFFAOYSA-N
MW451.63 g/mol
LogP6.30
Rot. Bonds4

About CID 66755533

CID 66755533 (PubChem CID 66755533) has the molecular formula C28H28KO3 and a molecular weight of 451.63 g/mol.

Molecular Properties

Compound NameCID 66755533
PubChem CID66755533
Molecular FormulaC28H28KO3
Molecular Weight451.63 g/mol
Exact Mass451.17
IUPAC Name—
SMILESCOc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2.[K]
InChIInChI=1S/C28H28O3.K/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28;/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30);
InChIKeyNJISFZHIBPZDKN-UHFFFAOYSA-N
XLogP6.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.63
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of CID 66755533?
The IUPAC name of CID 66755533 (CID 66755533) is not available.
What is the SMILES notation for CID 66755533?
The canonical SMILES for CID 66755533 is COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2.[K].
What is the InChIKey of CID 66755533?
The InChIKey is NJISFZHIBPZDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O3.K/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28;/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30);.
What are the key properties of CID 66755533?
CID 66755533 has a molecular weight of 451.63 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66755533 is sourced from PubChem (CID 66755533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).